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Chemical ID: 3851749
Chemical ID:
3851749
Name [?]:
None
SMILES [?]:
CC1(Cc2ccccc2-c3n1c(nn3)SCCN4CCCCC4)C
InChi [?]:
InChI=1/C19H26N4S/c1-19(2)14-15-8-4-5-9-16(15)17-20-21-18(23(17)19)24-13-12-22-10-6-3-7-11-22/h4-5,8-9H,3,6-7,10-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,21,6,7,20,22,5,8,19,23,17,16,3,4,9,10,12,2,14,13,18,11,15/E:(1,2)(6,7)(10,11)/rA:24nCCCCCCCCCCNCNNSCCNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s2s10;s11;d12;d10s13;s12;s15;s16;s17;s18;s19;s20;s21;s18s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26N4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0251 |
Area: | 544.184 |
Solvation: | -1.57949 |
Coulombic: | -19.8113 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 342.503 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.43 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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